2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide

C23H27N5O8S — CID 171670990

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCN(Cc1ccccn1)Cc1cnc[nH]1)c1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H19N5OS.C6H8O7/c23-17(16-5-3-9-24-16)20-7-8-22(12-15-10-18-13-21-15)11-14-4-1-2-6-19-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,9-10,13H,7-8,11-12H2,(H,18,21)(H,20,23);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGGKJVTLPXCCTHY-UHFFFAOYSA-N
MW533.56 g/mol
LogP1.05
Rot. Bonds13

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide (PubChem CID 171670990) has the molecular formula C23H27N5O8S and a molecular weight of 533.56 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
PubChem CID171670990
Molecular FormulaC23H27N5O8S
Molecular Weight533.56 g/mol
Exact Mass533.16
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCN(Cc1ccccn1)Cc1cnc[nH]1)c1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H19N5OS.C6H8O7/c23-17(16-5-3-9-24-16)20-7-8-22(12-15-10-18-13-21-15)11-14-4-1-2-6-19-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,9-10,13H,7-8,11-12H2,(H,18,21)(H,20,23);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGGKJVTLPXCCTHY-UHFFFAOYSA-N
XLogP1.05
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 51.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide
CID 175654389
N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
CID 46961978
N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 55889493
N-[3-oxo-3-(pyridin-2-ylamino)propyl]thiophene-2-carboxamide
CID 51266033
N-[2-(thiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
CID 108542652
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111191880
N-[[4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
CID 162789967
N-(3-pyridin-2-yloxypropyl)thiophene-2-carboxamide
CID 19079216
[bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate
CID 174963457
CID 69258575
CID 69258575
1-[3-[[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 22256479

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide (CID 171670990) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide is O=C(NCCN(Cc1ccccn1)Cc1cnc[nH]1)c1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide?
The InChIKey is GGKJVTLPXCCTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS.C6H8O7/c23-17(16-5-3-9-24-16)20-7-8-22(12-15-10-18-13-21-15)11-14-4-1-2-6-19-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,9-10,13H,7-8,11-12H2,(H,18,21)(H,20,23);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 1.05, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 171670990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).